============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 6 1.040 -22.369 27.048 39.517 -99.200 -91.000 TRP6 6 1.020 -21.033 27.147 41.466 -99.200 -91.000 TRP 42 1.040 -13.099 5.571 7.591 -99.200 -91.000 TRP6 42 1.020 -11.121 4.898 8.726 -99.200 -91.000 PHE 53 1.000 -0.542 6.477 21.694 -99.200 -91.000 TYR 59 0.840 -16.454 9.395 9.130 -99.200 -91.000 HIS 69 0.900 -27.156 27.690 17.926 -99.200 -91.000 PHE 82 1.000 -18.167 11.961 29.354 -99.200 -91.000 PHE 99 1.000 -11.566 35.218 32.926 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bv7B1 PRO 1 HA 0.03 -0.06 0.17 -0.51 4.44 4.06 1bv7B1 PRO 1 HB2 0.03 0.02 -0.04 -0.04 2.28 2.24 1bv7B1 PRO 1 HB3 0.03 -0.03 0.05 -0.04 2.02 2.04 1bv7B1 PRO 1 HG2 0.02 -0.01 -0.13 -0.04 2.03 1.88 1bv7B1 PRO 1 HG3 0.04 -0.03 -0.01 -0.04 2.03 1.99 1bv7B1 PRO 1 HD2 0.04 0.00 0.03 -0.04 3.68 3.71 1bv7B1 PRO 1 HD3 0.08 -0.02 0.04 -0.04 3.65 3.71 1bv7B1 GLN 2 H 0.02 0.13 0.10 -0.55 8.47 8.17 1bv7B1 GLN 2 HA 0.02 0.17 0.81 -0.75 4.36 4.60 1bv7B1 GLN 2 HB2 0.02 0.01 -0.01 -0.04 2.15 2.13 1bv7B1 GLN 2 HB3 0.03 -0.04 0.13 -0.04 2.02 2.10 1bv7B1 GLN 2 HG2 0.04 -0.02 -0.23 -0.04 2.40 2.15 1bv7B1 GLN 2 HG3 0.03 0.06 0.02 -0.04 2.39 2.45 1bv7B1 GLN 2 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.91 1bv7B1 GLN 2 HE22 0.02 0.04 -0.02 -0.04 7.69 7.69 1bv7B1 VAL 3 H 0.01 0.25 0.20 -0.55 8.24 8.15 1bv7B1 VAL 3 HA 0.03 0.08 0.82 -0.75 4.13 4.32 1bv7B1 VAL 3 HB 0.00 -0.01 0.16 -0.04 2.12 2.23 1bv7B1 VAL 3 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.83 1bv7B1 VAL 3 HG23 0.01 0.01 -0.13 -0.04 0.95 0.79 1bv7B1 THR 4 H 0.08 0.13 0.16 -0.55 8.28 8.10 1bv7B1 THR 4 HA 0.02 0.22 0.82 -0.75 4.39 4.69 1bv7B1 THR 4 HB 0.25 -0.08 0.16 -0.04 4.32 4.61 1bv7B1 THR 4 HG23 0.14 0.03 -0.05 -0.04 1.22 1.30 1bv7B1 LEU 5 H -0.32 0.14 0.10 -0.55 8.37 7.74 1bv7B1 LEU 5 HA -0.08 0.39 0.63 -0.75 4.35 4.53 1bv7B1 LEU 5 HB2 -0.31 -0.03 0.08 -0.04 1.64 1.35 1bv7B1 LEU 5 HB3 -0.20 0.02 0.15 -0.04 1.64 1.57 1bv7B1 LEU 5 HG -0.09 -0.04 -0.34 -0.04 1.64 1.12 1bv7B1 LEU 5 HD13 -0.12 -0.00 0.00 -0.04 0.93 0.77 1bv7B1 LEU 5 HD23 -0.08 0.03 -0.03 -0.04 0.89 0.78 1bv7B1 TRP 6 H 0.08 0.04 -0.22 -0.55 7.97 7.32 1bv7B1 TRP 6 HA -0.02 0.11 0.65 -0.75 4.62 4.61 1bv7B1 TRP 6 HB2 -0.01 -0.00 -0.02 -0.04 3.23 3.16 1bv7B1 TRP 6 HB3 -0.01 0.02 0.06 -0.04 3.23 3.26 1bv7B1 TRP 6 HD1 -0.01 -0.02 -0.02 -0.04 7.22 7.14 1bv7B1 TRP 6 HE1 -0.00 0.02 0.01 -0.04 10.20 10.19 1bv7B1 TRP 6 HE3 -0.01 0.03 0.05 -0.04 7.59 7.62 1bv7B1 TRP 6 HZ2 -0.00 0.01 0.00 -0.04 7.44 7.40 1bv7B1 TRP 6 HZ3 -0.01 0.01 0.01 -0.04 7.13 7.10 1bv7B1 TRP 6 HH2 -0.00 0.01 0.00 -0.04 7.19 7.15 1bv7B1 GLN 7 H 0.13 0.15 -0.11 -0.55 8.47 8.09 1bv7B1 GLN 7 HA 0.06 0.19 0.74 -0.75 4.36 4.60 1bv7B1 GLN 7 HB2 0.07 -0.02 -0.00 -0.04 2.15 2.16 1bv7B1 GLN 7 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 1bv7B1 GLN 7 HG2 0.12 -0.06 -0.32 -0.04 2.40 2.10 1bv7B1 GLN 7 HG3 0.05 -0.01 -0.03 -0.04 2.39 2.37 1bv7B1 GLN 7 HE21 0.04 -0.02 0.04 -0.04 6.97 6.99 1bv7B1 GLN 7 HE22 0.05 -0.04 -0.02 -0.04 7.69 7.65 1bv7B1 ARG 8 H -0.02 0.08 0.08 -0.55 8.46 8.05 1bv7B1 ARG 8 HA -0.07 0.13 0.51 -0.75 4.34 4.16 1bv7B1 ARG 8 HB2 -0.09 -0.05 0.04 -0.04 1.90 1.77 1bv7B1 ARG 8 HB3 -0.14 0.04 -0.08 -0.04 1.80 1.58 1bv7B1 ARG 8 HG2 -0.11 0.04 0.01 -0.04 1.67 1.57 1bv7B1 ARG 8 HG3 -0.06 -0.03 0.06 -0.04 1.67 1.60 1bv7B1 ARG 8 HD2 -0.16 -0.01 -0.01 -0.04 3.22 3.00 1bv7B1 ARG 8 HD3 -0.33 0.00 -0.04 -0.04 3.22 2.81 1bv7B1 PRO 9 HA -0.02 0.11 0.56 -0.51 4.44 4.59 1bv7B1 PRO 9 HB2 -0.03 -0.01 0.16 -0.04 2.28 2.36 1bv7B1 PRO 9 HB3 -0.03 0.08 0.09 -0.04 2.02 2.12 1bv7B1 PRO 9 HG2 -0.06 0.02 0.29 -0.04 2.03 2.25 1bv7B1 PRO 9 HG3 -0.06 0.04 0.16 -0.04 2.03 2.13 1bv7B1 PRO 9 HD2 -0.09 0.02 0.18 -0.04 3.68 3.76 1bv7B1 PRO 9 HD3 -0.07 0.20 0.26 -0.04 3.65 4.01 1bv7B1 LEU 10 H -0.02 0.32 0.26 -0.55 8.37 8.37 1bv7B1 LEU 10 HA -0.04 0.32 1.03 -0.75 4.35 4.90 1bv7B1 LEU 10 HB2 -0.01 -0.02 0.10 -0.04 1.64 1.67 1bv7B1 LEU 10 HB3 -0.01 -0.02 -0.10 -0.04 1.64 1.47 1bv7B1 LEU 10 HG -0.07 -0.03 -0.23 -0.04 1.64 1.26 1bv7B1 LEU 10 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 1bv7B1 LEU 10 HD23 -0.07 0.01 -0.22 -0.04 0.89 0.57 1bv7B1 VAL 11 H -0.01 0.61 0.36 -0.55 8.24 8.65 1bv7B1 VAL 11 HA 0.01 0.14 0.82 -0.75 4.13 4.35 1bv7B1 VAL 11 HB 0.02 0.02 0.04 -0.04 2.12 2.16 1bv7B1 VAL 11 HG13 0.00 0.01 -0.23 -0.04 0.97 0.71 1bv7B1 VAL 11 HG23 0.00 0.01 -0.22 -0.04 0.95 0.70 1bv7B1 THR 12 H 0.02 0.13 0.17 -0.55 8.28 8.04 1bv7B1 THR 12 HA 0.01 0.34 1.09 -0.75 4.39 5.07 1bv7B1 THR 12 HB 0.02 -0.06 0.11 -0.04 4.32 4.35 1bv7B1 THR 12 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 1bv7B1 ILE 13 H 0.01 0.66 0.32 -0.55 8.25 8.69 1bv7B1 ILE 13 HA 0.02 0.31 1.02 -0.75 4.18 4.78 1bv7B1 ILE 13 HB 0.01 0.12 -0.03 -0.04 1.89 1.95 1bv7B1 ILE 13 HG12 0.01 -0.03 -0.17 -0.04 1.49 1.26 1bv7B1 ILE 13 HG13 0.00 -0.01 -0.31 -0.04 1.21 0.84 1bv7B1 ILE 13 HG23 0.01 -0.02 -0.25 -0.04 0.93 0.63 1bv7B1 ILE 13 HD13 0.00 -0.01 -0.23 -0.04 0.88 0.60 1bv7B1 LYS 14 H 0.01 0.54 0.26 -0.55 8.42 8.68 1bv7B1 LYS 14 HA -0.00 0.37 0.97 -0.75 4.32 4.90 1bv7B1 LYS 14 HB2 0.00 0.01 0.00 -0.04 1.87 1.84 1bv7B1 LYS 14 HB3 0.00 -0.06 0.13 -0.04 1.79 1.83 1bv7B1 LYS 14 HG2 -0.00 -0.11 -0.26 -0.04 1.46 1.05 1bv7B1 LYS 14 HG3 -0.01 0.14 -0.19 -0.04 1.46 1.37 1bv7B1 LYS 14 HD2 -0.00 -0.04 -0.17 -0.04 1.69 1.43 1bv7B1 LYS 14 HD3 -0.00 0.03 -0.20 -0.04 1.68 1.47 1bv7B1 LYS 14 HE2 -0.00 0.02 -0.08 -0.04 2.99 2.88 1bv7B1 LYS 14 HE3 -0.00 -0.03 -0.08 -0.04 2.99 2.84 1bv7B1 ILE 15 H -0.01 0.84 0.20 -0.55 8.25 8.73 1bv7B1 ILE 15 HA -0.02 0.20 0.90 -0.75 4.18 4.52 1bv7B1 ILE 15 HB -0.01 0.01 -0.22 -0.04 1.89 1.63 1bv7B1 ILE 15 HG12 -0.04 -0.03 -0.16 -0.04 1.49 1.21 1bv7B1 ILE 15 HG13 -0.06 0.04 -0.27 -0.04 1.21 0.87 1bv7B1 ILE 15 HG23 -0.02 0.00 -0.12 -0.04 0.93 0.76 1bv7B1 ILE 15 HD13 -0.04 0.01 -0.09 -0.04 0.88 0.71 1bv7B1 GLY 16 H -0.03 0.26 0.16 -0.55 8.43 8.27 1bv7B1 GLY 16 HA2 -0.03 0.03 0.39 -0.51 4.01 3.88 1bv7B1 GLY 16 HA3 -0.05 0.12 0.27 -0.51 4.01 3.84 1bv7B1 GLY 17 H -0.01 0.04 -0.26 -0.55 8.43 7.64 1bv7B1 GLY 17 HA2 -0.01 -0.04 0.25 -0.51 4.01 3.71 1bv7B1 GLY 17 HA3 -0.01 0.11 0.54 -0.51 4.01 4.13 1bv7B1 GLN 18 H -0.02 0.53 -0.25 -0.55 8.47 8.18 1bv7B1 GLN 18 HA -0.01 0.11 0.89 -0.75 4.36 4.59 1bv7B1 GLN 18 HB2 -0.02 0.09 0.02 -0.04 2.15 2.20 1bv7B1 GLN 18 HB3 -0.02 -0.01 -0.01 -0.04 2.02 1.94 1bv7B1 GLN 18 HG2 -0.02 -0.05 -0.06 -0.04 2.40 2.24 1bv7B1 GLN 18 HG3 -0.02 0.04 -0.45 -0.04 2.39 1.91 1bv7B1 GLN 18 HE21 -0.05 0.22 0.10 -0.04 6.97 7.20 1bv7B1 GLN 18 HE22 -0.03 0.53 0.14 -0.04 7.69 8.28 1bv7B1 LEU 19 H -0.01 0.16 0.20 -0.55 8.37 8.18 1bv7B1 LEU 19 HA -0.00 0.24 0.90 -0.75 4.35 4.73 1bv7B1 LEU 19 HB2 -0.00 -0.03 0.21 -0.04 1.64 1.77 1bv7B1 LEU 19 HB3 0.00 0.01 -0.04 -0.04 1.64 1.57 1bv7B1 LEU 19 HG 0.00 0.01 -0.02 -0.04 1.64 1.59 1bv7B1 LEU 19 HD13 -0.00 0.02 -0.15 -0.04 0.93 0.76 1bv7B1 LEU 19 HD23 -0.00 -0.00 -0.00 -0.04 0.89 0.84 1bv7B1 LYS 20 H 0.00 0.69 0.42 -0.55 8.42 8.98 1bv7B1 LYS 20 HA 0.01 0.16 0.85 -0.75 4.32 4.59 1bv7B1 LYS 20 HB2 0.01 -0.06 -0.11 -0.04 1.87 1.67 1bv7B1 LYS 20 HB3 0.01 0.04 0.10 -0.04 1.79 1.91 1bv7B1 LYS 20 HG2 -0.01 -0.00 -0.45 -0.04 1.46 0.96 1bv7B1 LYS 20 HG3 -0.01 -0.03 -0.14 -0.04 1.46 1.24 1bv7B1 LYS 20 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 1bv7B1 LYS 20 HD3 -0.00 0.26 -0.02 -0.04 1.68 1.87 1bv7B1 LYS 20 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.88 1bv7B1 LYS 20 HE3 -0.02 -0.01 -0.16 -0.04 2.99 2.76 1bv7B1 GLU 21 H 0.02 0.17 0.22 -0.55 8.60 8.47 1bv7B1 GLU 21 HA 0.01 0.34 1.17 -0.75 4.29 5.06 1bv7B1 GLU 21 HB2 0.03 -0.04 0.11 -0.04 2.09 2.15 1bv7B1 GLU 21 HB3 0.02 0.03 -0.00 -0.04 1.99 2.00 1bv7B1 GLU 21 HG2 0.01 0.01 -0.15 -0.04 2.34 2.18 1bv7B1 GLU 21 HG3 0.02 -0.05 -0.15 -0.04 2.34 2.11 1bv7B1 ALA 22 H 0.01 0.70 0.37 -0.55 8.40 8.93 1bv7B1 ALA 22 HA 0.04 0.17 0.81 -0.75 4.34 4.60 1bv7B1 ALA 22 HB3 0.01 -0.01 -0.21 -0.04 1.41 1.16 1bv7B1 LEU 23 H -0.01 0.61 0.32 -0.55 8.37 8.75 1bv7B1 LEU 23 HA -0.08 0.27 0.82 -0.75 4.35 4.61 1bv7B1 LEU 23 HB2 -0.21 -0.02 0.03 -0.04 1.64 1.40 1bv7B1 LEU 23 HB3 -0.07 -0.02 0.22 -0.04 1.64 1.73 1bv7B1 LEU 23 HG -0.10 0.09 -0.28 -0.04 1.64 1.31 1bv7B1 LEU 23 HD13 -0.21 0.02 -0.08 -0.04 0.93 0.61 1bv7B1 LEU 23 HD23 -0.17 -0.02 -0.08 -0.04 0.89 0.58 1bv7B1 LEU 24 H -0.05 0.66 0.30 -0.55 8.37 8.74 1bv7B1 LEU 24 HA -0.02 0.06 0.72 -0.75 4.35 4.35 1bv7B1 LEU 24 HB2 -0.03 0.15 0.25 -0.04 1.64 1.96 1bv7B1 LEU 24 HB3 -0.03 -0.04 0.03 -0.04 1.64 1.56 1bv7B1 LEU 24 HG -0.03 -0.01 -0.06 -0.04 1.64 1.50 1bv7B1 LEU 24 HD13 -0.02 0.01 -0.17 -0.04 0.93 0.71 1bv7B1 LEU 24 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.75 1bv7B1 ASP 25 H -0.02 0.55 0.24 -0.55 8.40 8.62 1bv7B1 ASP 25 HA -0.04 0.14 0.89 -0.75 4.63 4.87 1bv7B1 ASP 25 HB2 -0.03 0.06 -0.19 -0.04 2.71 2.51 1bv7B1 ASP 25 HB3 -0.01 0.06 0.13 -0.04 2.70 2.84 1bv7B1 THR 26 H -0.03 0.25 0.12 -0.55 8.28 8.07 1bv7B1 THR 26 HA -0.01 0.12 0.35 -0.75 4.39 4.09 1bv7B1 THR 26 HB -0.02 0.03 0.05 -0.04 4.32 4.35 1bv7B1 THR 26 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.08 1bv7B1 GLY 27 H -0.02 0.04 -0.35 -0.55 8.43 7.55 1bv7B1 GLY 27 HA2 -0.01 0.18 0.57 -0.51 4.01 4.24 1bv7B1 GLY 27 HA3 -0.01 -0.00 0.25 -0.51 4.01 3.73 1bv7B1 ALA 28 H -0.00 0.39 -0.36 -0.55 8.40 7.87 1bv7B1 ALA 28 HA 0.01 0.13 0.69 -0.75 4.34 4.42 1bv7B1 ALA 28 HB3 0.01 0.05 0.02 -0.04 1.41 1.45 1bv7B1 ASP 29 H 0.01 0.24 0.19 -0.55 8.40 8.29 1bv7B1 ASP 29 HA 0.01 0.11 0.44 -0.75 4.63 4.43 1bv7B1 ASP 29 HB2 0.01 0.01 -0.01 -0.04 2.71 2.69 1bv7B1 ASP 29 HB3 0.01 0.01 0.09 -0.04 2.70 2.77 1bv7B1 ASP 30 H 0.02 0.15 -0.21 -0.55 8.40 7.81 1bv7B1 ASP 30 HA 0.02 0.10 0.73 -0.75 4.63 4.73 1bv7B1 ASP 30 HB2 0.02 -0.04 -0.02 -0.04 2.71 2.63 1bv7B1 ASP 30 HB3 0.03 0.12 -0.20 -0.04 2.70 2.61 1bv7B1 THR 31 H 0.02 0.22 0.14 -0.55 8.28 8.12 1bv7B1 THR 31 HA 0.02 0.20 0.73 -0.75 4.39 4.58 1bv7B1 THR 31 HB 0.02 0.12 0.28 -0.04 4.32 4.70 1bv7B1 THR 31 HG23 0.02 0.04 -0.07 -0.04 1.22 1.17 1bv7B1 VAL 32 H 0.02 0.47 0.31 -0.55 8.24 8.49 1bv7B1 VAL 32 HA 0.02 0.26 1.07 -0.75 4.13 4.73 1bv7B1 VAL 32 HB 0.03 -0.04 0.10 -0.04 2.12 2.17 1bv7B1 VAL 32 HG13 0.01 0.01 -0.30 -0.04 0.97 0.66 1bv7B1 VAL 32 HG23 0.03 0.02 -0.31 -0.04 0.95 0.65 1bv7B1 LEU 33 H 0.01 0.78 0.38 -0.55 8.37 9.00 1bv7B1 LEU 33 HA 0.01 0.02 0.98 -0.75 4.35 4.60 1bv7B1 LEU 33 HB2 -0.02 0.06 0.04 -0.04 1.64 1.68 1bv7B1 LEU 33 HB3 -0.01 0.03 0.03 -0.04 1.64 1.64 1bv7B1 LEU 33 HG 0.01 -0.06 -0.26 -0.04 1.64 1.29 1bv7B1 LEU 33 HD13 -0.02 0.01 -0.16 -0.04 0.93 0.71 1bv7B1 LEU 33 HD23 0.01 -0.00 -0.20 -0.04 0.89 0.65 1bv7B1 GLU 34 H -0.01 0.04 0.06 -0.55 8.60 8.15 1bv7B1 GLU 34 HA -0.04 0.20 0.50 -0.75 4.29 4.21 1bv7B1 GLU 34 HB2 -0.03 -0.03 -0.03 -0.04 2.09 1.96 1bv7B1 GLU 34 HB3 -0.04 0.03 0.07 -0.04 1.99 2.01 1bv7B1 GLU 34 HG2 -0.05 0.21 -0.20 -0.04 2.34 2.25 1bv7B1 GLU 34 HG3 -0.01 -0.14 -0.27 -0.04 2.34 1.89 1bv7B1 GLU 35 H -0.05 0.12 0.16 -0.55 8.60 8.29 1bv7B1 GLU 35 HA -0.07 0.01 0.48 -0.75 4.29 3.95 1bv7B1 GLU 35 HB2 -0.06 -0.01 0.13 -0.04 2.09 2.11 1bv7B1 GLU 35 HB3 -0.06 0.02 -0.00 -0.04 1.99 1.91 1bv7B1 GLU 35 HG2 -0.09 -0.04 -0.10 -0.04 2.34 2.08 1bv7B1 GLU 35 HG3 -0.08 -0.01 -0.03 -0.04 2.34 2.19 1bv7B1 MET 36 H -0.08 0.21 0.20 -0.55 8.47 8.26 1bv7B1 MET 36 HA -0.05 0.13 0.68 -0.75 4.52 4.53 1bv7B1 MET 36 HB2 -0.05 -0.03 -0.01 -0.04 2.15 2.01 1bv7B1 MET 36 HB3 -0.05 0.09 -0.37 -0.04 2.03 1.66 1bv7B1 MET 36 HG2 -0.09 0.01 -0.13 -0.04 2.63 2.37 1bv7B1 MET 36 HG3 -0.12 -0.03 -0.53 -0.04 2.56 1.84 1bv7B1 MET 36 HE3 -0.06 0.03 -0.19 -0.04 2.10 1.84 1bv7B1 SER 37 H -0.05 0.15 0.08 -0.55 8.46 8.10 1bv7B1 SER 37 HA -0.05 0.13 0.81 -0.75 4.49 4.63 1bv7B1 SER 37 HB2 -0.03 0.02 0.19 -0.04 3.95 4.09 1bv7B1 SER 37 HB3 -0.02 0.03 0.00 -0.04 3.93 3.90 1bv7B1 LEU 38 H -0.12 0.28 0.17 -0.55 8.37 8.15 1bv7B1 LEU 38 HA -0.13 0.26 1.03 -0.75 4.35 4.76 1bv7B1 LEU 38 HB2 -0.68 -0.04 0.03 -0.04 1.64 0.91 1bv7B1 LEU 38 HB3 -0.55 0.16 -0.03 -0.04 1.64 1.18 1bv7B1 LEU 38 HG -0.27 -0.06 -0.30 -0.04 1.64 0.97 1bv7B1 LEU 38 HD13 -0.47 -0.01 -0.11 -0.04 0.93 0.29 1bv7B1 LEU 38 HD23 -0.14 0.07 -0.07 -0.04 0.89 0.71 1bv7B1 PRO 39 HA 0.07 0.08 0.64 -0.51 4.44 4.72 1bv7B1 PRO 39 HB2 0.05 -0.01 0.01 -0.04 2.28 2.28 1bv7B1 PRO 39 HB3 0.02 0.01 0.09 -0.04 2.02 2.11 1bv7B1 PRO 39 HG2 0.01 0.02 -0.02 -0.04 2.03 2.00 1bv7B1 PRO 39 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 1bv7B1 PRO 39 HD2 -0.09 0.05 0.24 -0.04 3.68 3.83 1bv7B1 PRO 39 HD3 -0.04 0.20 0.16 -0.04 3.65 3.92 1bv7B1 GLY 40 H 0.13 0.04 0.16 -0.55 8.43 8.21 1bv7B1 GLY 40 HA2 0.13 -0.04 0.35 -0.51 4.01 3.94 1bv7B1 GLY 40 HA3 0.20 0.20 0.63 -0.51 4.01 4.53 1bv7B1 ARG 41 H 0.15 0.14 0.21 -0.55 8.46 8.39 1bv7B1 ARG 41 HA 0.39 0.27 0.81 -0.75 4.34 5.06 1bv7B1 ARG 41 HB2 0.02 -0.06 0.01 -0.04 1.90 1.84 1bv7B1 ARG 41 HB3 -0.14 -0.05 0.18 -0.04 1.80 1.74 1bv7B1 ARG 41 HG2 0.04 -0.03 0.05 -0.04 1.67 1.68 1bv7B1 ARG 41 HG3 0.33 0.29 0.13 -0.04 1.67 2.38 1bv7B1 ARG 41 HD2 0.04 -0.02 -0.05 -0.04 3.22 3.15 1bv7B1 ARG 41 HD3 0.12 0.01 -0.04 -0.04 3.22 3.27 1bv7B1 TRP 42 H -0.40 0.22 0.22 -0.55 7.97 7.47 1bv7B1 TRP 42 HA -0.33 0.29 0.67 -0.75 4.62 4.50 1bv7B1 TRP 42 HB2 -0.66 -0.07 -0.16 -0.04 3.23 2.30 1bv7B1 TRP 42 HB3 -1.33 0.05 -0.45 -0.04 3.23 1.46 1bv7B1 TRP 42 HD1 -0.07 0.09 0.04 -0.04 7.22 7.24 1bv7B1 TRP 42 HE1 0.00 0.01 -0.00 -0.04 10.20 10.17 1bv7B1 TRP 42 HE3 -0.13 0.05 -0.50 -0.04 7.59 6.97 1bv7B1 TRP 42 HZ2 -0.01 0.00 -0.04 -0.04 7.44 7.36 1bv7B1 TRP 42 HZ3 -0.03 -0.02 -0.19 -0.04 7.13 6.85 1bv7B1 TRP 42 HH2 -0.01 -0.00 -0.06 -0.04 7.19 7.08 1bv7B1 LYS 43 H 0.27 0.32 0.33 -0.55 8.42 8.79 1bv7B1 LYS 43 HA -0.18 0.17 0.87 -0.75 4.32 4.43 1bv7B1 LYS 43 HB2 0.04 -0.01 0.11 -0.04 1.87 1.98 1bv7B1 LYS 43 HB3 0.02 0.11 0.05 -0.04 1.79 1.93 1bv7B1 LYS 43 HG2 -0.10 0.02 0.07 -0.04 1.46 1.40 1bv7B1 LYS 43 HG3 -0.10 0.04 -0.34 -0.04 1.46 1.01 1bv7B1 LYS 43 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.62 1bv7B1 LYS 43 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.57 1bv7B1 LYS 43 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.87 1bv7B1 LYS 43 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1bv7B1 PRO 44 HA 0.35 0.28 0.91 -0.51 4.44 5.47 1bv7B1 PRO 44 HB2 0.17 0.02 0.01 -0.04 2.28 2.44 1bv7B1 PRO 44 HB3 0.41 0.01 0.11 -0.04 2.02 2.51 1bv7B1 PRO 44 HG2 0.05 0.02 0.12 -0.04 2.03 2.18 1bv7B1 PRO 44 HG3 0.04 0.03 0.09 -0.04 2.03 2.15 1bv7B1 PRO 44 HD2 -0.06 0.09 0.30 -0.04 3.68 3.97 1bv7B1 PRO 44 HD3 -0.24 0.13 0.20 -0.04 3.65 3.69 1bv7B1 LYS 45 H 0.12 0.61 0.47 -0.55 8.42 9.07 1bv7B1 LYS 45 HA 0.06 0.09 0.68 -0.75 4.32 4.40 1bv7B1 LYS 45 HB2 0.07 0.05 -0.25 -0.04 1.87 1.70 1bv7B1 LYS 45 HB3 0.07 -0.00 -0.09 -0.04 1.79 1.72 1bv7B1 LYS 45 HG2 0.05 0.07 -0.18 -0.04 1.46 1.35 1bv7B1 LYS 45 HG3 0.04 0.00 0.04 -0.04 1.46 1.51 1bv7B1 LYS 45 HD2 0.05 0.00 -0.10 -0.04 1.69 1.60 1bv7B1 LYS 45 HD3 0.05 -0.03 -0.18 -0.04 1.68 1.48 1bv7B1 LYS 45 HE2 0.04 -0.05 -0.11 -0.04 2.99 2.83 1bv7B1 LYS 45 HE3 0.04 -0.01 -0.13 -0.04 2.99 2.85 1bv7B1 MET 46 H 0.05 0.22 0.20 -0.55 8.47 8.39 1bv7B1 MET 46 HA 0.09 0.29 1.11 -0.75 4.52 5.26 1bv7B1 MET 46 HB2 0.05 -0.06 0.04 -0.04 2.15 2.14 1bv7B1 MET 46 HB3 0.16 0.05 -0.02 -0.04 2.03 2.18 1bv7B1 MET 46 HG2 0.13 0.03 -0.01 -0.04 2.63 2.75 1bv7B1 MET 46 HG3 0.08 -0.06 -0.19 -0.04 2.56 2.35 1bv7B1 MET 46 HE3 -0.11 -0.01 -0.07 -0.04 2.10 1.87 1bv7B1 ILE 47 H 0.09 0.61 0.30 -0.55 8.25 8.70 1bv7B1 ILE 47 HA 0.05 0.19 0.85 -0.75 4.18 4.52 1bv7B1 ILE 47 HB 0.04 0.00 0.08 -0.04 1.89 1.97 1bv7B1 ILE 47 HG12 0.04 0.01 -0.20 -0.04 1.49 1.30 1bv7B1 ILE 47 HG13 0.05 -0.04 -0.21 -0.04 1.21 0.97 1bv7B1 ILE 47 HG23 0.04 -0.01 -0.28 -0.04 0.93 0.64 1bv7B1 ILE 47 HD13 0.03 0.01 -0.19 -0.04 0.88 0.68 1bv7B1 GLY 48 H 0.05 0.19 0.18 -0.55 8.43 8.31 1bv7B1 GLY 48 HA2 0.13 0.17 1.02 -0.51 4.01 4.82 1bv7B1 GLY 48 HA3 0.08 0.03 0.27 -0.51 4.01 3.88 1bv7B1 GLY 49 H 0.07 0.84 0.30 -0.55 8.43 9.09 1bv7B1 GLY 49 HA2 0.03 0.19 0.84 -0.51 4.01 4.56 1bv7B1 GLY 49 HA3 0.03 -0.02 0.37 -0.51 4.01 3.87 1bv7B1 ILE 50 H 0.02 0.15 0.16 -0.55 8.25 8.02 1bv7B1 ILE 50 HA 0.02 0.17 0.29 -0.75 4.18 3.91 1bv7B1 ILE 50 HB 0.01 -0.02 0.13 -0.04 1.89 1.98 1bv7B1 ILE 50 HG12 0.01 0.03 0.11 -0.04 1.49 1.60 1bv7B1 ILE 50 HG13 0.01 0.01 0.05 -0.04 1.21 1.24 1bv7B1 ILE 50 HG23 0.01 0.00 -0.10 -0.04 0.93 0.80 1bv7B1 ILE 50 HD13 0.00 0.00 0.01 -0.04 0.88 0.85 1bv7B1 GLY 51 H 0.00 0.06 -0.16 -0.55 8.43 7.79 1bv7B1 GLY 51 HA2 0.00 0.26 0.97 -0.51 4.01 4.73 1bv7B1 GLY 51 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.79 1bv7B1 GLY 52 H 0.03 0.27 -0.44 -0.55 8.43 7.74 1bv7B1 GLY 52 HA2 0.14 0.05 0.22 -0.51 4.01 3.90 1bv7B1 GLY 52 HA3 0.01 0.21 0.95 -0.51 4.01 4.67 1bv7B1 PHE 53 H -0.33 0.21 0.18 -0.55 8.34 7.85 1bv7B1 PHE 53 HA 0.01 0.18 0.94 -0.75 4.62 5.00 1bv7B1 PHE 53 HB2 0.01 0.08 -0.05 -0.04 3.15 3.15 1bv7B1 PHE 53 HB3 0.01 -0.06 -0.06 -0.04 3.06 2.90 1bv7B1 PHE 53 HD2 0.01 -0.02 -0.08 -0.04 7.28 7.14 1bv7B1 PHE 53 HE2 0.01 0.01 -0.00 -0.04 7.38 7.35 1bv7B1 PHE 53 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 1bv7B1 ILE 54 H 0.12 0.66 0.39 -0.55 8.25 8.88 1bv7B1 ILE 54 HA -0.07 0.13 0.83 -0.75 4.18 4.32 1bv7B1 ILE 54 HB 0.00 -0.05 -0.06 -0.04 1.89 1.74 1bv7B1 ILE 54 HG12 -0.08 -0.00 0.06 -0.04 1.49 1.43 1bv7B1 ILE 54 HG13 -0.12 0.04 -0.36 -0.04 1.21 0.73 1bv7B1 ILE 54 HG23 -0.01 0.00 -0.26 -0.04 0.93 0.63 1bv7B1 ILE 54 HD13 -0.05 0.03 -0.07 -0.04 0.88 0.75 1bv7B1 LYS 55 H 0.01 0.19 0.23 -0.55 8.42 8.29 1bv7B1 LYS 55 HA 0.08 0.25 1.13 -0.75 4.32 5.03 1bv7B1 LYS 55 HB2 0.11 -0.03 0.01 -0.04 1.87 1.92 1bv7B1 LYS 55 HB3 0.05 -0.02 0.16 -0.04 1.79 1.93 1bv7B1 LYS 55 HG2 0.08 -0.03 -0.03 -0.04 1.46 1.44 1bv7B1 LYS 55 HG3 0.09 0.21 0.16 -0.04 1.46 1.88 1bv7B1 LYS 55 HD2 0.10 -0.01 -0.06 -0.04 1.69 1.68 1bv7B1 LYS 55 HD3 0.11 -0.02 -0.06 -0.04 1.68 1.67 1bv7B1 LYS 55 HE2 0.08 -0.01 -0.01 -0.04 2.99 3.01 1bv7B1 LYS 55 HE3 0.09 -0.00 -0.02 -0.04 2.99 3.02 1bv7B1 VAL 56 H 0.05 0.74 0.44 -0.55 8.24 8.93 1bv7B1 VAL 56 HA -0.05 0.19 0.99 -0.75 4.13 4.51 1bv7B1 VAL 56 HB -0.01 0.06 -0.17 -0.04 2.12 1.97 1bv7B1 VAL 56 HG13 0.00 -0.04 -0.52 -0.04 0.97 0.37 1bv7B1 VAL 56 HG23 0.04 -0.00 -0.30 -0.04 0.95 0.65 1bv7B1 ARG 57 H -0.16 0.72 0.39 -0.55 8.46 8.87 1bv7B1 ARG 57 HA -0.10 0.17 0.83 -0.75 4.34 4.48 1bv7B1 ARG 57 HB2 -0.26 -0.02 0.23 -0.04 1.90 1.80 1bv7B1 ARG 57 HB3 -0.74 0.01 -0.07 -0.04 1.80 0.96 1bv7B1 ARG 57 HG2 -1.91 0.02 -0.03 -0.04 1.67 -0.28 1bv7B1 ARG 57 HG3 -2.34 -0.01 -0.05 -0.04 1.67 -0.77 1bv7B1 ARG 57 HD2 -0.38 0.01 0.01 -0.04 3.22 2.83 1bv7B1 ARG 57 HD3 -0.62 -0.00 -0.02 -0.04 3.22 2.55 1bv7B1 GLN 58 H 0.18 0.85 0.40 -0.55 8.47 9.35 1bv7B1 GLN 58 HA 0.09 0.22 1.09 -0.75 4.36 5.01 1bv7B1 GLN 58 HB2 0.07 -0.02 -0.04 -0.04 2.15 2.12 1bv7B1 GLN 58 HB3 0.08 -0.02 0.17 -0.04 2.02 2.21 1bv7B1 GLN 58 HG2 0.07 0.03 -0.46 -0.04 2.40 2.00 1bv7B1 GLN 58 HG3 0.07 -0.01 -0.10 -0.04 2.39 2.30 1bv7B1 GLN 58 HE21 0.03 -0.01 -0.07 -0.04 6.97 6.89 1bv7B1 GLN 58 HE22 0.05 -0.02 -0.16 -0.04 7.69 7.51 1bv7B1 TYR 59 H 0.26 0.64 0.35 -0.55 8.29 8.99 1bv7B1 TYR 59 HA 0.13 0.18 0.90 -0.75 4.56 5.01 1bv7B1 TYR 59 HB2 0.04 -0.04 0.11 -0.04 3.06 3.12 1bv7B1 TYR 59 HB3 0.06 0.11 -0.03 -0.04 2.98 3.07 1bv7B1 TYR 59 HD2 0.04 0.06 -0.14 -0.04 7.15 7.07 1bv7B1 TYR 59 HE2 -0.05 0.09 -0.33 -0.04 6.85 6.51 1bv7B1 ASP 60 H 0.13 0.22 0.19 -0.55 8.40 8.39 1bv7B1 ASP 60 HA 0.09 0.12 1.00 -0.75 4.63 5.08 1bv7B1 ASP 60 HB2 0.06 0.04 -0.02 -0.04 2.71 2.75 1bv7B1 ASP 60 HB3 0.05 -0.06 0.07 -0.04 2.70 2.71 1bv7B1 GLN 61 H 0.06 0.07 -0.06 -0.55 8.47 7.99 1bv7B1 GLN 61 HA 0.04 -0.01 0.22 -0.75 4.36 3.86 1bv7B1 GLN 61 HB2 0.05 -0.07 -0.22 -0.04 2.15 1.86 1bv7B1 GLN 61 HB3 0.05 0.11 0.04 -0.04 2.02 2.19 1bv7B1 GLN 61 HG2 0.03 -0.00 0.02 -0.04 2.40 2.41 1bv7B1 GLN 61 HG3 0.03 0.01 0.08 -0.04 2.39 2.46 1bv7B1 GLN 61 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 1bv7B1 GLN 61 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 1bv7B1 ILE 62 H 0.06 0.52 -0.08 -0.55 8.25 8.19 1bv7B1 ILE 62 HA 0.03 0.08 0.68 -0.75 4.18 4.21 1bv7B1 ILE 62 HB 0.03 0.01 -0.02 -0.04 1.89 1.88 1bv7B1 ILE 62 HG12 0.11 -0.01 -0.55 -0.04 1.49 1.01 1bv7B1 ILE 62 HG13 0.08 -0.04 -0.15 -0.04 1.21 1.06 1bv7B1 ILE 62 HG23 -0.03 0.00 -0.19 -0.04 0.93 0.68 1bv7B1 ILE 62 HD13 0.05 0.02 -0.13 -0.04 0.88 0.77 1bv7B1 LEU 63 H 0.01 0.14 0.22 -0.55 8.37 8.19 1bv7B1 LEU 63 HA 0.02 0.26 0.89 -0.75 4.35 4.76 1bv7B1 LEU 63 HB2 0.01 0.02 0.12 -0.04 1.64 1.75 1bv7B1 LEU 63 HB3 0.00 -0.08 0.18 -0.04 1.64 1.71 1bv7B1 LEU 63 HG 0.01 -0.02 -0.28 -0.04 1.64 1.31 1bv7B1 LEU 63 HD13 0.01 0.07 -0.01 -0.04 0.93 0.97 1bv7B1 LEU 63 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 1bv7B1 ILE 64 H 0.02 0.75 0.39 -0.55 8.25 8.86 1bv7B1 ILE 64 HA 0.00 0.28 1.02 -0.75 4.18 4.72 1bv7B1 ILE 64 HB 0.02 -0.07 -0.06 -0.04 1.89 1.74 1bv7B1 ILE 64 HG12 0.00 0.02 -0.63 -0.04 1.49 0.84 1bv7B1 ILE 64 HG13 0.01 0.02 -0.25 -0.04 1.21 0.96 1bv7B1 ILE 64 HG23 0.01 0.02 -0.23 -0.04 0.93 0.69 1bv7B1 ILE 64 HD13 0.01 -0.02 -0.22 -0.04 0.88 0.61 1bv7B1 GLU 65 H 0.01 0.51 0.28 -0.55 8.60 8.85 1bv7B1 GLU 65 HA 0.03 0.26 0.82 -0.75 4.29 4.66 1bv7B1 GLU 65 HB2 0.01 -0.10 0.20 -0.04 2.09 2.16 1bv7B1 GLU 65 HB3 0.02 0.13 -0.17 -0.04 1.99 1.92 1bv7B1 GLU 65 HG2 0.00 -0.02 -0.10 -0.04 2.34 2.18 1bv7B1 GLU 65 HG3 0.01 0.09 -0.26 -0.04 2.34 2.13 1bv7B1 ILE 66 H 0.08 0.89 0.13 -0.55 8.25 8.80 1bv7B1 ILE 66 HA 0.04 0.13 0.88 -0.75 4.18 4.47 1bv7B1 ILE 66 HB 0.04 0.07 0.09 -0.04 1.89 2.05 1bv7B1 ILE 66 HG12 0.01 -0.03 -0.22 -0.04 1.49 1.22 1bv7B1 ILE 66 HG13 0.03 -0.02 -0.57 -0.04 1.21 0.60 1bv7B1 ILE 66 HG23 0.00 -0.02 -0.20 -0.04 0.93 0.67 1bv7B1 ILE 66 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.65 1bv7B1 CYS 67 H 0.05 0.54 0.19 -0.55 8.50 8.74 1bv7B1 CYS 67 HA 0.06 0.02 0.33 -0.75 4.58 4.24 1bv7B1 CYS 67 HB2 0.25 0.19 0.15 -0.04 2.97 3.53 1bv7B1 CYS 67 HB3 0.19 -0.16 0.31 -0.04 2.97 3.27 1bv7B1 GLY 68 H -0.00 0.13 0.14 -0.55 8.43 8.15 1bv7B1 GLY 68 HA2 -0.07 0.08 0.39 -0.51 4.01 3.90 1bv7B1 GLY 68 HA3 -0.26 -0.02 0.34 -0.51 4.01 3.56 1bv7B1 HIS 69 H 0.20 0.46 -0.73 -0.55 8.41 7.79 1bv7B1 HIS 69 HA 0.00 0.12 0.21 -0.75 4.63 4.21 1bv7B1 HIS 69 HB2 0.00 0.01 0.07 -0.04 3.26 3.30 1bv7B1 HIS 69 HB3 0.00 0.09 -0.01 -0.04 3.20 3.23 1bv7B1 HIS 69 HD2 0.00 0.04 -0.01 -0.04 6.97 6.97 1bv7B1 HIS 69 HE1 0.00 -0.04 0.07 -0.04 7.75 7.74 1bv7B1 LYS 70 H 0.05 0.12 0.24 -0.55 8.42 8.27 1bv7B1 LYS 70 HA 0.04 0.21 0.85 -0.75 4.32 4.67 1bv7B1 LYS 70 HB2 0.03 -0.03 0.02 -0.04 1.87 1.85 1bv7B1 LYS 70 HB3 0.02 0.00 0.02 -0.04 1.79 1.79 1bv7B1 LYS 70 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 1bv7B1 LYS 70 HG3 0.01 0.02 0.12 -0.04 1.46 1.57 1bv7B1 LYS 70 HD2 0.01 -0.00 0.03 -0.04 1.69 1.68 1bv7B1 LYS 70 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 1bv7B1 LYS 70 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1bv7B1 LYS 70 HE3 -0.01 0.04 0.04 -0.04 2.99 3.02 1bv7B1 ALA 71 H 0.03 0.75 0.46 -0.55 8.40 9.09 1bv7B1 ALA 71 HA 0.03 0.13 0.58 -0.75 4.34 4.32 1bv7B1 ALA 71 HB3 0.02 0.00 -0.04 -0.04 1.41 1.36 1bv7B1 ILE 72 H 0.02 0.26 0.15 -0.55 8.25 8.13 1bv7B1 ILE 72 HA 0.02 0.44 0.88 -0.75 4.18 4.77 1bv7B1 ILE 72 HB 0.02 -0.02 -0.15 -0.04 1.89 1.70 1bv7B1 ILE 72 HG12 0.02 -0.05 -0.14 -0.04 1.49 1.28 1bv7B1 ILE 72 HG13 0.03 -0.04 -0.43 -0.04 1.21 0.74 1bv7B1 ILE 72 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.89 1bv7B1 ILE 72 HD13 0.02 0.02 -0.17 -0.04 0.88 0.71 1bv7B1 GLY 73 H 0.03 0.60 0.17 -0.55 8.43 8.69 1bv7B1 GLY 73 HA2 0.03 0.10 0.51 -0.51 4.01 4.15 1bv7B1 GLY 73 HA3 0.03 0.07 0.35 -0.51 4.01 3.95 1bv7B1 THR 74 H 0.04 0.17 0.19 -0.55 8.28 8.12 1bv7B1 THR 74 HA 0.07 0.24 0.97 -0.75 4.39 4.92 1bv7B1 THR 74 HB 0.04 -0.06 0.12 -0.04 4.32 4.37 1bv7B1 THR 74 HG23 0.06 0.03 -0.11 -0.04 1.22 1.16 1bv7B1 VAL 75 H 0.11 0.71 0.35 -0.55 8.24 8.86 1bv7B1 VAL 75 HA 0.05 0.08 0.70 -0.75 4.13 4.20 1bv7B1 VAL 75 HB 0.08 0.02 0.05 -0.04 2.12 2.24 1bv7B1 VAL 75 HG13 0.00 -0.01 -0.25 -0.04 0.97 0.67 1bv7B1 VAL 75 HG23 0.02 -0.01 -0.33 -0.04 0.95 0.59 1bv7B1 LEU 76 H 0.05 0.58 0.32 -0.55 8.37 8.77 1bv7B1 LEU 76 HA 0.09 0.35 1.02 -0.75 4.35 5.06 1bv7B1 LEU 76 HB2 0.04 0.06 0.12 -0.04 1.64 1.82 1bv7B1 LEU 76 HB3 0.03 -0.02 -0.16 -0.04 1.64 1.45 1bv7B1 LEU 76 HG 0.05 0.02 -0.20 -0.04 1.64 1.47 1bv7B1 LEU 76 HD13 0.06 0.02 -0.25 -0.04 0.93 0.71 1bv7B1 LEU 76 HD23 0.04 -0.02 -0.21 -0.04 0.89 0.66 1bv7B1 VAL 77 H 0.04 0.63 0.34 -0.55 8.24 8.70 1bv7B1 VAL 77 HA -0.01 0.33 1.03 -0.75 4.13 4.72 1bv7B1 VAL 77 HB 0.06 -0.03 0.15 -0.04 2.12 2.26 1bv7B1 VAL 77 HG13 -0.08 0.05 -0.09 -0.04 0.97 0.81 1bv7B1 VAL 77 HG23 -0.07 0.00 -0.23 -0.04 0.95 0.62 1bv7B1 GLY 78 H -0.04 0.73 0.22 -0.55 8.43 8.80 1bv7B1 GLY 78 HA2 -0.07 0.03 0.36 -0.51 4.01 3.81 1bv7B1 GLY 78 HA3 -0.05 0.13 0.56 -0.51 4.01 4.14 1bv7B1 PRO 79 HA -0.05 0.11 0.35 -0.51 4.44 4.35 1bv7B1 PRO 79 HB2 -0.05 -0.01 0.21 -0.04 2.28 2.38 1bv7B1 PRO 79 HB3 -0.05 0.03 0.14 -0.04 2.02 2.10 1bv7B1 PRO 79 HG2 -0.04 0.01 0.17 -0.04 2.03 2.13 1bv7B1 PRO 79 HG3 -0.05 0.02 0.11 -0.04 2.03 2.07 1bv7B1 PRO 79 HD2 -0.03 0.11 0.11 -0.04 3.68 3.83 1bv7B1 PRO 79 HD3 -0.05 0.14 0.36 -0.04 3.65 4.06 1bv7B1 THR 80 H -0.04 0.53 0.09 -0.55 8.28 8.32 1bv7B1 THR 80 HA -0.04 0.15 0.79 -0.75 4.39 4.54 1bv7B1 THR 80 HB -0.00 -0.07 -0.15 -0.04 4.32 4.06 1bv7B1 THR 80 HG23 -0.01 0.05 -0.38 -0.04 1.22 0.84 1bv7B1 PRO 81 HA -0.23 0.17 0.77 -0.51 4.44 4.65 1bv7B1 PRO 81 HB2 -0.54 0.01 0.04 -0.04 2.28 1.76 1bv7B1 PRO 81 HB3 -0.21 0.04 0.05 -0.04 2.02 1.86 1bv7B1 PRO 81 HG2 -0.17 0.02 -0.02 -0.04 2.03 1.81 1bv7B1 PRO 81 HG3 -0.10 0.02 0.02 -0.04 2.03 1.94 1bv7B1 PRO 81 HD2 -0.02 0.06 0.19 -0.04 3.68 3.88 1bv7B1 PRO 81 HD3 -0.06 0.18 0.13 -0.04 3.65 3.86 1bv7B1 PHE 82 H -0.03 0.26 -0.03 -0.55 8.34 7.98 1bv7B1 PHE 82 HA -0.01 0.22 0.87 -0.75 4.62 4.95 1bv7B1 PHE 82 HB2 -0.01 -0.07 -0.17 -0.04 3.15 2.86 1bv7B1 PHE 82 HB3 -0.01 0.12 -0.12 -0.04 3.06 3.00 1bv7B1 PHE 82 HD2 -0.01 -0.03 -0.02 -0.04 7.28 7.19 1bv7B1 PHE 82 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.28 1bv7B1 PHE 82 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.23 1bv7B1 ASN 83 H 0.19 0.21 0.20 -0.55 8.53 8.58 1bv7B1 ASN 83 HA 0.06 0.24 1.00 -0.75 4.76 5.30 1bv7B1 ASN 83 HB2 0.06 0.06 0.27 -0.04 2.88 3.22 1bv7B1 ASN 83 HB3 0.03 0.02 0.03 -0.04 2.79 2.82 1bv7B1 ASN 83 HD21 0.03 -0.02 0.07 -0.04 7.03 7.06 1bv7B1 ASN 83 HD22 0.05 0.54 0.25 -0.04 7.74 8.54 1bv7B1 ILE 84 H 0.05 0.84 0.37 -0.55 8.25 8.96 1bv7B1 ILE 84 HA 0.02 0.15 0.94 -0.75 4.18 4.55 1bv7B1 ILE 84 HB 0.04 -0.13 0.29 -0.04 1.89 2.05 1bv7B1 ILE 84 HG12 0.09 0.14 -0.06 -0.04 1.49 1.62 1bv7B1 ILE 84 HG13 0.06 -0.04 -0.02 -0.04 1.21 1.16 1bv7B1 ILE 84 HG23 0.02 -0.02 -0.19 -0.04 0.93 0.70 1bv7B1 ILE 84 HD13 0.10 -0.00 -0.16 -0.04 0.88 0.78 1bv7B1 ILE 85 H -0.00 0.68 0.25 -0.55 8.25 8.63 1bv7B1 ILE 85 HA 0.01 0.13 1.13 -0.75 4.18 4.70 1bv7B1 ILE 85 HB 0.00 -0.05 0.05 -0.04 1.89 1.85 1bv7B1 ILE 85 HG12 -0.01 0.05 -0.11 -0.04 1.49 1.38 1bv7B1 ILE 85 HG13 -0.01 -0.05 -0.11 -0.04 1.21 1.00 1bv7B1 ILE 85 HG23 0.01 0.01 -0.23 -0.04 0.93 0.68 1bv7B1 ILE 85 HD13 -0.01 -0.00 -0.18 -0.04 0.88 0.65 1bv7B1 GLY 86 H 0.01 0.01 -0.02 -0.55 8.43 7.88 1bv7B1 GLY 86 HA2 -0.00 0.35 0.61 -0.51 4.01 4.46 1bv7B1 GLY 86 HA3 0.01 0.05 -0.17 -0.51 4.01 3.38 1bv7B1 ARG 87 H 0.00 0.70 0.20 -0.55 8.46 8.81 1bv7B1 ARG 87 HA -0.00 0.01 0.19 -0.75 4.34 3.78 1bv7B1 ARG 87 HB2 0.00 0.06 0.15 -0.04 1.90 2.07 1bv7B1 ARG 87 HB3 0.00 -0.02 0.08 -0.04 1.80 1.82 1bv7B1 ARG 87 HG2 -0.00 -0.06 -0.01 -0.04 1.67 1.56 1bv7B1 ARG 87 HG3 -0.00 0.14 -0.03 -0.04 1.67 1.74 1bv7B1 ARG 87 HD2 0.00 -0.04 0.00 -0.04 3.22 3.14 1bv7B1 ARG 87 HD3 -0.00 0.12 0.02 -0.04 3.22 3.32 1bv7B1 ASN 88 H 0.01 0.26 -0.16 -0.55 8.53 8.10 1bv7B1 ASN 88 HA 0.01 0.13 0.52 -0.75 4.76 4.66 1bv7B1 ASN 88 HB2 0.02 0.00 0.15 -0.04 2.88 3.01 1bv7B1 ASN 88 HB3 0.02 0.10 0.20 -0.04 2.79 3.07 1bv7B1 ASN 88 HD21 0.03 0.47 0.15 -0.04 7.03 7.64 1bv7B1 ASN 88 HD22 0.02 -0.14 0.09 -0.04 7.74 7.67 1bv7B1 LEU 89 H 0.01 0.18 -0.29 -0.55 8.37 7.72 1bv7B1 LEU 89 HA 0.01 0.24 0.94 -0.75 4.35 4.78 1bv7B1 LEU 89 HB2 0.01 -0.09 0.04 -0.04 1.64 1.56 1bv7B1 LEU 89 HB3 0.00 0.04 -0.11 -0.04 1.64 1.53 1bv7B1 LEU 89 HG 0.01 0.03 -0.13 -0.04 1.64 1.52 1bv7B1 LEU 89 HD13 0.02 -0.01 -0.23 -0.04 0.93 0.67 1bv7B1 LEU 89 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.74 1bv7B1 LEU 90 H -0.00 0.43 -0.01 -0.55 8.37 8.24 1bv7B1 LEU 90 HA -0.03 0.03 0.25 -0.75 4.35 3.85 1bv7B1 LEU 90 HB2 -0.01 0.14 -0.04 -0.04 1.64 1.69 1bv7B1 LEU 90 HB3 -0.01 0.05 -0.11 -0.04 1.64 1.53 1bv7B1 LEU 90 HG -0.02 0.00 -0.13 -0.04 1.64 1.45 1bv7B1 LEU 90 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 1bv7B1 LEU 90 HD23 -0.02 -0.01 -0.34 -0.04 0.89 0.49 1bv7B1 THR 91 H -0.01 0.48 -0.21 -0.55 8.28 7.99 1bv7B1 THR 91 HA -0.01 0.06 0.54 -0.75 4.39 4.23 1bv7B1 THR 91 HB -0.00 0.26 0.11 -0.04 4.32 4.65 1bv7B1 THR 91 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.08 1bv7B1 GLN 92 H -0.01 0.34 -0.54 -0.55 8.47 7.72 1bv7B1 GLN 92 HA 0.00 0.11 0.60 -0.75 4.36 4.31 1bv7B1 GLN 92 HB2 0.00 0.12 0.17 -0.04 2.15 2.40 1bv7B1 GLN 92 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 1bv7B1 GLN 92 HG2 0.01 -0.03 0.07 -0.04 2.40 2.41 1bv7B1 GLN 92 HG3 0.01 0.09 0.08 -0.04 2.39 2.53 1bv7B1 GLN 92 HE21 0.02 0.28 0.09 -0.04 6.97 7.32 1bv7B1 GLN 92 HE22 0.01 0.17 0.17 -0.04 7.69 8.00 1bv7B1 ILE 93 H -0.03 0.33 -0.08 -0.55 8.25 7.92 1bv7B1 ILE 93 HA -0.04 0.20 0.83 -0.75 4.18 4.41 1bv7B1 ILE 93 HB -0.32 -0.01 0.12 -0.04 1.89 1.65 1bv7B1 ILE 93 HG12 -0.06 0.01 -0.02 -0.04 1.49 1.38 1bv7B1 ILE 93 HG13 -0.11 0.01 -0.23 -0.04 1.21 0.84 1bv7B1 ILE 93 HG23 -0.04 -0.00 -0.12 -0.04 0.93 0.73 1bv7B1 ILE 93 HD13 -0.09 -0.03 -0.13 -0.04 0.88 0.59 1bv7B1 GLY 94 H -0.03 0.14 -0.81 -0.55 8.43 7.18 1bv7B1 GLY 94 HA2 -0.02 0.06 0.20 -0.51 4.01 3.75 1bv7B1 GLY 94 HA3 -0.02 0.01 0.27 -0.51 4.01 3.76 1bv7B1 CYS 95 H -0.03 0.47 0.01 -0.55 8.50 8.39 1bv7B1 CYS 95 HA -0.04 0.10 0.45 -0.75 4.58 4.33 1bv7B1 CYS 95 HB2 -0.05 0.03 -0.00 -0.04 2.97 2.91 1bv7B1 CYS 95 HB3 -0.02 -0.09 -0.05 -0.04 2.97 2.76 1bv7B1 THR 96 H -0.01 0.19 0.19 -0.55 8.28 8.11 1bv7B1 THR 96 HA 0.00 0.16 0.91 -0.75 4.39 4.70 1bv7B1 THR 96 HB 0.01 0.04 -0.08 -0.04 4.32 4.25 1bv7B1 THR 96 HG23 -0.00 0.02 -0.12 -0.04 1.22 1.07 1bv7B1 LEU 97 H 0.02 0.17 0.11 -0.55 8.37 8.13 1bv7B1 LEU 97 HA 0.03 0.14 0.88 -0.75 4.35 4.64 1bv7B1 LEU 97 HB2 0.02 -0.01 0.03 -0.04 1.64 1.64 1bv7B1 LEU 97 HB3 0.08 -0.01 0.09 -0.04 1.64 1.76 1bv7B1 LEU 97 HG 0.03 -0.00 -0.05 -0.04 1.64 1.58 1bv7B1 LEU 97 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 1bv7B1 LEU 97 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1bv7B1 ASN 98 H 0.07 0.24 0.10 -0.55 8.53 8.39 1bv7B1 ASN 98 HA 0.07 0.20 1.01 -0.75 4.76 5.29 1bv7B1 ASN 98 HB2 0.03 0.00 -0.19 -0.04 2.88 2.68 1bv7B1 ASN 98 HB3 0.04 -0.03 0.04 -0.04 2.79 2.81 1bv7B1 ASN 98 HD21 -0.01 -0.00 -0.08 -0.04 7.03 6.89 1bv7B1 ASN 98 HD22 0.03 -0.09 -0.31 -0.04 7.74 7.33 1bv7B1 PHE 99 H 0.04 0.25 0.00 -0.55 8.34 8.08 1bv7B1 PHE 99 HA -0.01 0.17 0.17 -0.75 4.62 4.20 1bv7B1 PHE 99 HB2 -0.02 0.02 0.09 -0.04 3.15 3.19 1bv7B1 PHE 99 HB3 -0.03 0.08 0.02 -0.04 3.06 3.09 1bv7B1 PHE 99 HD2 -0.02 -0.03 -0.11 -0.04 7.28 7.08 1bv7B1 PHE 99 HE2 -0.02 0.01 -0.03 -0.04 7.38 7.31 1bv7B1 PHE 99 HZ -0.01 0.01 -0.01 -0.04 7.32 7.26